4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate

C37H55NO5 — CID 14473778

IUPAC4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCN(C(=O)OCCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C37H55NO5/c1-3-5-7-9-11-12-14-15-29-41-34-21-17-31(18-22-34)32-19-23-35(24-20-32)43-36(39)33-25-27-38(28-26-33)37(40)42-30-16-13-10-8-6-4-2/h17-24,33H,3-16,25-30H2,1-2H3
InChIKeyXEZKYTLEEKTRRJ-UHFFFAOYSA-N
MW593.85 g/mol
LogP9.99
Rot. Bonds20

About 4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate

4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate (PubChem CID 14473778) has the molecular formula C37H55NO5 and a molecular weight of 593.85 g/mol. Its IUPAC name is 4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
PubChem CID14473778
Molecular FormulaC37H55NO5
Molecular Weight593.85 g/mol
Exact Mass593.41
IUPAC Name4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCN(C(=O)OCCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C37H55NO5/c1-3-5-7-9-11-12-14-15-29-41-34-21-17-31(18-22-34)32-19-23-35(24-20-32)43-36(39)33-25-27-38(28-26-33)37(40)42-30-16-13-10-8-6-4-2/h17-24,33H,3-16,25-30H2,1-2H3
InChIKeyXEZKYTLEEKTRRJ-UHFFFAOYSA-N
XLogP9.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.85
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473774
bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
CID 14473790
1-O-[4-(4-decoxyphenoxy)carbonylphenyl] 4-O-octyl piperidine-1,4-dicarboxylate
CID 14473784
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
1-O-prop-2-enyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742586
1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 14716777
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
1-O-methyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742588
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 135128347
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate (CID 14473778) is 4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate is CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCN(C(=O)OCCCCCCCC)CC3)cc2)cc1.
What is the InChIKey of 4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate?
The InChIKey is XEZKYTLEEKTRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55NO5/c1-3-5-7-9-11-12-14-15-29-41-34-21-17-31(18-22-34)32-19-23-35(24-20-32)43-36(39)33-25-27-38(28-26-33)37(40)42-30-16-13-10-8-6-4-2/h17-24,33H,3-16,25-30H2,1-2H3.
What are the key properties of 4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate?
4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate has a molecular weight of 593.85 g/mol, XLogP of 9.99, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 14473778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).